4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide

C30H38N4O3 — CID 51049422

IUPAC4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@H]2C3C(=O)N(Cc4ccc5c(c4)OCO5)[C@H](C4CCCCC4)C3C(C)(C)N2C)cc1
InChIInChI=1S/C30H38N4O3/c1-30(2)25-24(26(33(30)3)20-10-12-21(13-11-20)28(31)32)29(35)34(27(25)19-7-5-4-6-8-19)16-18-9-14-22-23(15-18)37-17-36-22/h9-15,19,24-27H,4-8,16-17H2,1-3H3,(H3,31,32)/t24?,25?,26-,27+/m0/s1
InChIKeyDPOKPASLMRUDGY-VPMXTDFASA-N
MW502.66 g/mol
LogP4.69
Rot. Bonds5

About 4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide

4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide (PubChem CID 51049422) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide
PubChem CID51049422
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC Name4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@H]2C3C(=O)N(Cc4ccc5c(c4)OCO5)[C@H](C4CCCCC4)C3C(C)(C)N2C)cc1
InChIInChI=1S/C30H38N4O3/c1-30(2)25-24(26(33(30)3)20-10-12-21(13-11-20)28(31)32)29(35)34(27(25)19-7-5-4-6-8-19)16-18-9-14-22-23(15-18)37-17-36-22/h9-15,19,24-27H,4-8,16-17H2,1-3H3,(H3,31,32)/t24?,25?,26-,27+/m0/s1
InChIKeyDPOKPASLMRUDGY-VPMXTDFASA-N
XLogP4.69
TPSA91.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide?
The IUPAC name of 4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide (CID 51049422) is 4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide?
The canonical SMILES for 4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc([C@H]2C3C(=O)N(Cc4ccc5c(c4)OCO5)[C@H](C4CCCCC4)C3C(C)(C)N2C)cc1.
What is the InChIKey of 4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide?
The InChIKey is DPOKPASLMRUDGY-VPMXTDFASA-N. The full InChI is InChI=1S/C30H38N4O3/c1-30(2)25-24(26(33(30)3)20-10-12-21(13-11-20)28(31)32)29(35)34(27(25)19-7-5-4-6-8-19)16-18-9-14-22-23(15-18)37-17-36-22/h9-15,19,24-27H,4-8,16-17H2,1-3H3,(H3,31,32)/t24?,25?,26-,27+/m0/s1.
What are the key properties of 4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide?
4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide has a molecular weight of 502.66 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide is sourced from PubChem (CID 51049422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).